propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate

C11H14BrFN2S — CID 70928895

IUPACpropyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate
SMILESCCCS/C(N)=N\Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrFN2S/c1-2-5-16-11(14)15-7-8-3-4-10(13)9(12)6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,15)
InChIKeyDXKRZCIHELBCFU-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.55
Rot. Bonds4

About propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate

propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate (PubChem CID 70928895) has the molecular formula C11H14BrFN2S and a molecular weight of 305.22 g/mol. Its IUPAC name is propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namepropyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate
PubChem CID70928895
Molecular FormulaC11H14BrFN2S
Molecular Weight305.22 g/mol
Exact Mass304.00
IUPAC Namepropyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate
SMILESCCCS/C(N)=N\Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H14BrFN2S/c1-2-5-16-11(14)15-7-8-3-4-10(13)9(12)6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,15)
InChIKeyDXKRZCIHELBCFU-UHFFFAOYSA-N
XLogP3.55
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate?
The IUPAC name of propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate (CID 70928895) is propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate?
The canonical SMILES for propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate is CCCS/C(N)=N\Cc1ccc(F)c(Br)c1.
What is the InChIKey of propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate?
The InChIKey is DXKRZCIHELBCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2S/c1-2-5-16-11(14)15-7-8-3-4-10(13)9(12)6-8/h3-4,6H,2,5,7H2,1H3,(H2,14,15).
What are the key properties of propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate?
propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate has a molecular weight of 305.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 70928895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).